Re. Moss, THE 2P-SIGMA(U)-1S-SIGMA(G) ELECTRONIC-SPECTRUM OF D-2(+), Journal of the Chemical Society. Faraday transactions, 89(21), 1993, pp. 3851-3855
Citations number
27
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Non-adiabatic dissociation energies are calculated for the N less-than
-or-equal-to 5 vibration-rotation levels of the ground electronic stat
e of D2+, together with the seven vibration-rotation levels of the fir
st excited electronic state, using a transformed Hamiltonian and an ar
tificial-channels scattering method. Coupling of rotational and electr
onic angular momenta is included. Relativistic and radiative correctio
ns are made to give dissociation energies, that of the 0,0 level of th
e ground electronic state agreeing with experiment. In particular, cal
culated electronic transition energies are in excellent agreement with
the available experimental values. The complete calculated 2psigma(u)
-1ssigma(g) vibronic band system of D2+ is reported.